N-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 508059
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)CCc1scnc1C
• InChI: InChI=1S/C18H23N3O3S/c1-13-16(25-12-20-13)6-7-17(22)21-8-2-4-14(11-21)10-19-18(23)15-5-3-9-24-15/h3,5,9,12,14H,2,4,6-8,10-11H2,1H3,(H,19,23)
• InChIKey: QONMVWPVFVJTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0648441
• LogD (pH = 7.4): 1.0651733
• Log P: 1.0651776
• 摩尔折射率: 95.9264 cm^3
• 极化性: 36.284763 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -4.13
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6